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CAS Number: 22644-96-8
SMILES : CCCCCCCCCCCCCC=CC=O
CHEM :
MOL FOR: C16 H30 O1
MOL WT : 238.42
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 6.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 319.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00048 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0639 (Modified Grain method)
Subcooled liquid VP: 0.000707 mm Hg (25 deg C, Mod-Grain method)
: 0.0943 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.07787
log Kow used: 6.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.17304 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.68E-003 atm-m3/mole (1.70E+002 Pa-m3/mole)
Group Method: 1.44E-003 atm-m3/mole (1.46E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.934E-003 atm-m3/mole (1.959E+002 Pa-m3/mole)
VP: 0.00048 mm Hg (source: MPBPVP)
WS: 0.0779 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.49 (KowWin est)
Log Kaw used: -1.163 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.653
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0271
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9930 (weeks )
Biowin4 (Primary Survey Model) : 3.9695 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0200
Biowin6 (MITI Non-Linear Model): 0.9738
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7262
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0943 Pa (0.000707 mm Hg)
Log Koa (Koawin est ): 7.653
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.18E-005
Octanol/air (Koa) model: 1.1E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00115
Mackay model : 0.00254
Octanol/air (Koa) model: 0.000882
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 52.6494 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 55.2334 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.438 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.324 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00184 (Junge-Pankow, Mackay avg)
0.000882 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2407 L/kg (MCI method)
Log Koc: 3.381 (MCI method)
Koc : 1.93E+004 L/kg (Kow method)
Log Koc: 4.286 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.578 (BCF = 378.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8612 days (HL = 7.265 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.229 (BCF = 1693)
Log BAF Arnot-Gobas method (upper trophic) = 4.100 (BAF = 1.258e+004)
log Kow used: 6.49 (estimated)
Volatilization from Water:
Henry LC: 0.00144 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.203 hours
Half-Life from Model Lake : 153.5 hours (6.396 days)
Removal In Wastewater Treatment:
Total removal: 93.48 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.34 percent
Total to Air: 0.37 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.82 4.8 1000
Water 17.9 360 1000
Soil 80 720 1000
Sediment 1.21 3.24e+003 0
Persistence Time: 390 hr